Ebook: Theory of Chemical Reaction Dynamics

The theoretical treatment of chemical reaction dynamics has undergone spectacular development during the last few years, prompted by experimental progress. Beam production, spectroscopic detection using high resolution, polarized lasers allowing energy and angular momentum selection, etc. have advanced so much that the experiments now offer detailed scattering information for theory to explain and rationalize. At the same time, advances in computing and networking technologies for heterogeneous and grid environments afford new possibilities for theoretical studies of chemical reactivity. As a consequence, calculation of atom+diatom reactions has become routine, accurate methods have been developed to describe reactions in tetra-atomic systems, nonadiabatic reactions are being studied in simultaneous experimental and theoretical efforts, and statistical theories of unimolecular reaction dynamics are applied to systems that were a mystery a few years ago.
The book represents a snapshot of the current status of research in reaction dynamics, focusing especially on accurate time-dependent and time-independent methods of quantum scattering, treatment of non-adiabatic processes, studies of associative and inelastic collisions, calculation of potential surfaces.

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The theoretical treatment of chemical reaction dynamics has undergone spectacular development during the last few years, prompted by experimental progress. Beam production, spectroscopic detection using high resolution, polarized lasers allowing energy and angular momentum selection, etc. have advanced so much that the experiments now offer detailed scattering information for theory to explain and rationalize. At the same time, advances in computing and networking technologies for heterogeneous and grid environments afford new possibilities for theoretical studies of chemical reactivity. As a consequence, calculation of atom+diatom reactions has become routine, accurate methods have been developed to describe reactions in tetra-atomic systems, nonadiabatic reactions are being studied in simultaneous experimental and theoretical efforts, and statistical theories of unimolecular reaction dynamics are applied to systems that were a mystery a few years ago.
The book represents a snapshot of the current status of research in reaction dynamics, focusing especially on accurate time-dependent and time-independent methods of quantum scattering, treatment of non-adiabatic processes, studies of associative and inelastic collisions, calculation of potential surfaces.

Content:
Front Matter....Pages i-19
Differential Cross Sections for Abstraction Reactions of Halogen Atoms with Molecular Hydrogen Including Nonadiabatic Effects....Pages 21-44
On the Quantization of the Electronic Non-Adiabatic Coupling Terms: The H+H2 System as a Case Study....Pages 45-65
Non-Adiabatic Dynamics in the O+H2 Reaction: A Timeindependent Quantum Mechanical Study....Pages 67-87
Nonadiabatic Transitions Between Asymptotically Degenerate States....Pages 89-103
Coupling of Electron Momenta in Ion-Atom Collisions....Pages 105-127
Time-Dependent Wavepacket Calculations for Reactive Scattering and Photodissociation....Pages 129-148
Quantum Dynamics of Insertion Reactions....Pages 149-185
Chebyshev Propagation and Applications to Scattering Problems....Pages 187-215
Molecular Dynamics: Energy Selected Bases....Pages 217-229
Molecular Reaction Stereodynamics: In Search of Paths to Overcome Steric Hindrances to Reactivity....Pages 231-242
The Rotating Bond Umbrella Model Applied to Atom-Methane Reactions....Pages 243-251
Strong Acceleration of Chemical Reactions Arising Through the Effects of Rotational Excitation of Reagents on Collision Geometry....Pages 253-278
Dynamics Studies of the O(3P) + Ch4, C2H6 and C3H8 Reactions....Pages 279-303
Quasiclassical Trajectory Studies of the Dynamics of Bimolecular Reactions of Vibrationally Highly Excited Molecules....Pages 305-328
Towards a Grid Based Universal Molecular Simulator....Pages 329-348
Vibrational Predissociation: Quasiclassical Tunneling Through Classical Chaotic Sea....Pages 349-361
Some Recent Advances in the Modeling of Ion-Molecule Association Reactions....Pages 363-380
Vibrational Relaxation of Diatoms in Collisions with Atoms at Very Low Energies....Pages 381-397
Collisional Energy Transfer in the Gas Phase by Classical Trajectory Calculations....Pages 399-411
Manipulation of Atoms and Molecules with Laser Radiation and External Fields....Pages 413-433
Photodissociation of Hydrogen Halides in a Cryogenic Rare Gas Environment: A Complex Approach to Simulations of Cluster Experiments....Pages 435-446
Back Matter....Pages 447-466
....Pages 467-494